Crystallography Open Database

Information card for entry 4037604

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Structure parameters

Formula	C60 H50
Calculated formula	C60 H50
SMILES	c1(cc(c2c3c4c(c(cc(c4cc2)C#Cc2ccc(cc2)CCC)C#Cc2ccc(cc2)CCC)ccc13)C#Cc1ccc(cc1)CCC)C#Cc1ccc(cc1)CCC
Title of publication	Enhanced electrogenerated chemiluminescence of phenylethynylpyrene derivatives: use of weakly electron-donating group as a substituent.
Authors of publication	Lee, Yeon Ok; Pradhan, Tuhin; Yoo, Sangwook; Kim, Tae Hyun; Kim, Joohoon; Kim, Jong Seung
Journal of publication	The Journal of organic chemistry
Year of publication	2012
Journal volume	77
Journal issue	24
Pages of publication	11007 - 11013
a	14.743 ± 0.003 Å
b	15.881 ± 0.003 Å
c	9.4082 ± 0.0018 Å
α	90°
β	102.849 ± 0.004°
γ	90°
Cell volume	2147.6 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037604.cif
243443	2019-11-26	cif/ Adding structures of 4037604 via cif-deposit CGI script.	4037604.cif